2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide

C11H14F2N2O2S2 — CID 107935040

IUPAC2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H14F2N2O2S2/c1-6(5-19(2,16)17)15-8-4-3-7(11(14)18)9(12)10(8)13/h3-4,6,15H,5H2,1-2H3,(H2,14,18)
InChIKeyAFBDZCNZHVAOAV-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.44
Rot. Bonds5

About 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide

2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 107935040) has the molecular formula C11H14F2N2O2S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
PubChem CID107935040
Molecular FormulaC11H14F2N2O2S2
Molecular Weight308.38 g/mol
Exact Mass308.05
IUPAC Name2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C11H14F2N2O2S2/c1-6(5-19(2,16)17)15-8-4-3-7(11(14)18)9(12)10(8)13/h3-4,6,15H,5H2,1-2H3,(H2,14,18)
InChIKeyAFBDZCNZHVAOAV-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-carbamothioyl-2,3-difluoroanilino)propanoate
CID 107934699
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 107933888
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
2,3-difluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzenecarbothioamide
CID 107934691
2,3-difluoro-4-(2-methylsulfinylpropylamino)benzenecarbothioamide
CID 114017862
3-(1-methylsulfonylpropan-2-ylamino)pyrazine-2-carbothioamide
CID 64643990
methyl 2,3-difluoro-4-(1-methoxypropan-2-ylamino)benzoate
CID 79838264
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
CID 107934687
2-(4-carbamothioyl-2,3-difluoroanilino)acetamide
CID 107934350
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
2,3-difluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 107935034

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide (CID 107935040) is 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide is CC(CS(C)(=O)=O)Nc1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is AFBDZCNZHVAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O2S2/c1-6(5-19(2,16)17)15-8-4-3-7(11(14)18)9(12)10(8)13/h3-4,6,15H,5H2,1-2H3,(H2,14,18).
What are the key properties of 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide?
2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 308.38 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 107935040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).